GENERAL INFO

Title: 000039976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 N 3 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1865.69677894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2168 -5.7075 -1.0086 5.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1314 -162.4902 -159.3097 -23.1777 4.4734 -1.2062

JOB |

Energies

Energy Value Units
SCF Done: -1865.69674793 Eh
Zero-point correction 0.282604 Eh
Thermal correction to Energy 0.305256 Eh
Thermal correction to Enthalpy 0.306200 Eh
Thermal correction to Gibbs Free Energy 0.227310 Eh
Sum of electronic and zero-point Energies -1865.414144 Eh
Sum of electronic and thermal Energies -1865.391492 Eh
Sum of electronic and thermal Enthalpies -1865.390548 Eh
Sum of electronic and thermal Free Energies -1865.469438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6623 5.0265 1.1341 5.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5554 -145.9622 -159.5546 10.2562 -3.1314 -2.7157

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